Oldenbourg Verlag, Zeitschrift für Kristallographie, 11(224), p. 539-543, 2009
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Abstract Powder neutron diffraction was used to investigate Zr10Sc4O26, the so called γ-phase in the zirconia scandia system. This fluorite related anion deficient compound with composition MX1.86 crystallizes in space group R-3 and lattice constants a = 952.7(3) pm and c = 1745.3(4) pm. Anion vacancies are inserted on the 6c sites in R-3. The neutron data as well as the periodic density-functional calculations performed count for a divacancy model. The paired defect is more stable by 29 kJ/mol than any model with unpaired vacancies including the model with the 1/2[111]F (index F = fluorite) vacancy separation along an empty anion cube.